1-[(4aR,8aS)-6-(2-phenylethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 363090
• 分子式: C23H29N3OS
• 平均质量: 395.56086
• 单一同位素质量: 395.20313356
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CCc2ccccc2)CCC1)C(=O)CSc1ncccc1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)CCc1ccccc1)CSc1ccccn1
• InChI: InChI=1S/C23H29N3OS/c27-23(18-28-22-10-4-5-13-24-22)26-14-6-9-20-17-25(16-12-21(20)26)15-11-19-7-2-1-3-8-19/h1-5,7-8,10,13,20-21H,6,9,11-12,14-18H2/t20-,21+/m1/s1
• InChIKey: ZMSNXLBGXDLAFA-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-(2-phenylethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(2-phenylethyl)-octahydro-1,6-naphthyridin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: (4aR*,8aS*)-6-(2-phenylethyl)-1-[(2-pyridinylthio)acetyl]decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 18.753754
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07559563
• LogD (pH = 7.4): 1.3083273
• Log P: 3.2756069
• 摩尔折射率: 116.9258 cm^3
• 极化性: 45.398632 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6